Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.

Compound

	ID:	r297tr
	Name:	CHEMBL3680736
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H23N7O2S/c1-31-10-7-18-21(14-31)34-24(27-18)28-22(32)17-4-2-3-15(11-17)13-26-23(33)20-12-19(29-30-20)16-5-8-25-9-6-16/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,26,33)(H,29,30)(H,27,28,32)

Properties

pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]

Value	Source or prediction
9.64	experimental value
9.53224	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.34557377049181	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)